2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid

C15H22ClNO4 — CID 122043970

IUPAC2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCCOc1cc(CN(CC(=O)O)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C15H22ClNO4/c1-5-21-13-7-11(6-12(16)15(13)20-4)8-17(10(2)3)9-14(18)19/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyCDZPXQFWVUKZQV-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.04
Rot. Bonds8

About 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid

2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid (PubChem CID 122043970) has the molecular formula C15H22ClNO4 and a molecular weight of 315.80 g/mol. Its IUPAC name is 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
PubChem CID122043970
Molecular FormulaC15H22ClNO4
Molecular Weight315.80 g/mol
Exact Mass315.12
IUPAC Name2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
SMILESCCOc1cc(CN(CC(=O)O)C(C)C)cc(Cl)c1OC
InChIInChI=1S/C15H22ClNO4/c1-5-21-13-7-11(6-12(16)15(13)20-4)8-17(10(2)3)9-14(18)19/h6-7,10H,5,8-9H2,1-4H3,(H,18,19)
InChIKeyCDZPXQFWVUKZQV-UHFFFAOYSA-N
XLogP3.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043927
2-[(3-iodo-4,5-dimethoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 122043863
(2R)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-methylbutanoic acid
CID 99123968
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 65057140
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99123969
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetic acid
CID 60839136
2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl-propylamino]acetic acid
CID 122040192
(2S)-N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]butan-2-amine
CID 40726527
1-(3-chloro-5-ethoxy-4-methoxyphenyl)propan-1-one
CID 83952614
2-[(3-fluoro-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid
CID 60839990
(2S)-2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 120510754

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid (CID 122043970) is 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid is CCOc1cc(CN(CC(=O)O)C(C)C)cc(Cl)c1OC.
What is the InChIKey of 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is CDZPXQFWVUKZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO4/c1-5-21-13-7-11(6-12(16)15(13)20-4)8-17(10(2)3)9-14(18)19/h6-7,10H,5,8-9H2,1-4H3,(H,18,19).
What are the key properties of 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid?
2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 315.80 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 122043970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).